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Compound Detail

CHEMBL1901771

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CCCNC(=O)CSCc1nc(-c2ccc(OCC)cc2)oc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1901771
Phase Preclinical
Structure Type MOL
InChI Key LQXVCNWVQZZRCA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

348.5
MW (Da)
3.81
ALogP
5
HBA
1
HBD
64.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N2O3S
MW 348.47
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.10

Activity Summary

IC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1510.0 1
HEK293
CHEMBL614818
 IC50 4.13 4.13 74700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1510.0 nM 5.82 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 74700.0 nM 4.13 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -

Data from ChEMBL 36 via Core Engine